N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide

C21H26N6O2 — CID 42364175

About N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide

N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide (PubChem CID 42364175) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
• PubChem CID: 42364175
• Molecular Formula: C21H26N6O2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
• SMILES: CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cccnc1)CC2
• InChI: InChI=1S/C21H26N6O2/c1-15(2)19(23-21(28)17-6-11-29-14-17)20-25-24-18-5-8-26(9-10-27(18)20)13-16-4-3-7-22-12-16/h3-4,6-7,11-12,14-15,19H,5,8-10,13H2,1-2H3,(H,23,28)/t19-/m1/s1
• InChIKey: VAQHQFRXSDKKMJ-LJQANCHMSA-N
• XLogP: 2.45
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide?

The IUPAC name of N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide (CID 42364175) is N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide.

What is the SMILES notation for N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide?

The canonical SMILES for N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide is CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cccnc1)CC2.

What is the InChIKey of N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide?

The InChIKey is VAQHQFRXSDKKMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15(2)19(23-21(28)17-6-11-29-14-17)20-25-24-18-5-8-26(9-10-27(18)20)13-16-4-3-7-22-12-16/h3-4,6-7,11-12,14-15,19H,5,8-10,13H2,1-2H3,(H,23,28)/t19-/m1/s1.

What are the key properties of N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide?

N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide is sourced from PubChem (CID 42364175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).